4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide

C11H21N3OS — CID 59072038

IUPAC4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
SMILESCC(C)(C)CC(=O)N1CCN(C(N)=S)CC1
InChIInChI=1S/C11H21N3OS/c1-11(2,3)8-9(15)13-4-6-14(7-5-13)10(12)16/h4-8H2,1-3H3,(H2,12,16)
InChIKeyPRXXTSRJQDXKEF-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.81
Rot. Bonds1

About 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide

4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide (PubChem CID 59072038) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
PubChem CID59072038
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
SMILESCC(C)(C)CC(=O)N1CCN(C(N)=S)CC1
InChIInChI=1S/C11H21N3OS/c1-11(2,3)8-9(15)13-4-6-14(7-5-13)10(12)16/h4-8H2,1-3H3,(H2,12,16)
InChIKeyPRXXTSRJQDXKEF-UHFFFAOYSA-N
XLogP0.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012843
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
3,3-dimethyl-1-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butan-1-one
CID 90142666
aziridine-1-carbothioamide
CID 14475557
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012386
1-[4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108569704
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide (CID 59072038) is 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide is CC(C)(C)CC(=O)N1CCN(C(N)=S)CC1.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide?
The InChIKey is PRXXTSRJQDXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-11(2,3)8-9(15)13-4-6-14(7-5-13)10(12)16/h4-8H2,1-3H3,(H2,12,16).
What are the key properties of 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide?
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide has a molecular weight of 243.38 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide is sourced from PubChem (CID 59072038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).